1-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}cyclopropan-1-amine

• ChemBase编号: 464434
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(nc(nc(c1)C1CN(C(=O)C2(CC2)N)CCC1)C)N1CCOCC1
• Canonical SMILES: Cc1nc(cc(n1)N1CCOCC1)C1CCCN(C1)C(=O)C1(N)CC1
• InChI: InChI=1S/C18H27N5O2/c1-13-20-15(11-16(21-13)22-7-9-25-10-8-22)14-3-2-6-23(12-14)17(24)18(19)4-5-18/h11,14H,2-10,12,19H2,1H3
• InChIKey: ZONDMDMJNOFFLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}cyclopropan-1-amine
• IUPAC传统名: 1-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}cyclopropan-1-amine
• 别名: 1-({3-[2-methyl-6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2750123
• LogD (pH = 7.4): -0.19456893
• Log P: 0.7342902
• 摩尔折射率: 96.209 cm^3
• 极化性: 36.638832 Å^3
• 极化表面积: 84.58 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: 5
• 质子供体: 1
• Log P: -0.93
• LOG S: -2.23
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 3