(3R,4S)-4-cyclopropyl-1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 556000
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: N1(C(=O)c2c(nc(N3CCN(CC3)C)nc2)C)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C18H28N6O/c1-12-14(9-20-18(21-12)23-7-5-22(2)6-8-23)17(25)24-10-15(13-3-4-13)16(19)11-24/h9,13,15-16H,3-8,10-11,19H2,1-2H3/t15-,16+/m1/s1
• InChIKey: LZKUPIDSVSOOKB-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-{[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]carbonyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.6369348
• LogD (pH = 7.4): -2.1626968
• Log P: 0.011450985
• 摩尔折射率: 98.8905 cm^3
• 极化性: 37.252083 Å^3
• 极化表面积: 78.59 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: 0.26
• LOG S: -3.24
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3