(4R,6S)-4-methyl-6-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}-1,3-diazinane-2-thione

• ChemBase编号: 316201
• 分子式: C23H29N5OS
• 平均质量: 423.57426
• 单一同位素质量: 423.20928157
• SMILES: N1(C(=O)[C@H]2NC(=S)N[C@@H](C2)C)CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1
• Canonical SMILES: C[C@H]1NC(=S)N[C@@H](C1)C(=O)N1CCCC(C1)c1nc(C)ncc1c1cccc(c1)C
• InChI: InChI=1S/C23H29N5OS/c1-14-6-4-7-17(10-14)19-12-24-16(3)26-21(19)18-8-5-9-28(13-18)22(29)20-11-15(2)25-23(30)27-20/h4,6-7,10,12,15,18,20H,5,8-9,11,13H2,1-3H3,(H2,25,27,30)/t15-,18?,20+/m1/s1
• InChIKey: OFVFOYPDODEUEV-BIYUGTDDSA-N

名称和登记号

名称

• IUPAC标准名: (4R,6S)-4-methyl-6-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}-1,3-diazinane-2-thione
• IUPAC传统名: (4R,6S)-4-methyl-6-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}-1,3-diazinane-2-thione
• 别名: (4R*,6S*)-4-methyl-6-({3-[2-methyl-5-(3-methylphenyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)tetrahydro-2(1H)-pyrimidinethione

理论计算性质

JChem

• Acid pKa: 14.023099
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0285022
• LogD (pH = 7.4): 3.028627
• Log P: 3.0286286
• 摩尔折射率: 123.3874 cm^3
• 极化性: 48.7524 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.45
• LOG S: -5.4
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3