1-[(2S)-2-[4-(cyclopropylamino)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 379755
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)[C@H]1N(C(=O)C)CCC1)CC2)NC1CC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C)N1CCc2c(CC1)nc(nc2NC1CC1)C
• InChI: InChI=1S/C19H27N5O2/c1-12-20-16-8-11-23(19(26)17-4-3-9-24(17)13(2)25)10-7-15(16)18(21-12)22-14-5-6-14/h14,17H,3-11H2,1-2H3,(H,20,21,22)/t17-/m0/s1
• InChIKey: JPVXHBPOBWERPM-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-2-[4-(cyclopropylamino)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[(2S)-2-[4-(cyclopropylamino)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]pyrrolidin-1-yl]ethanone
• 别名: 7-{[(2S)-1-acetylpyrrolidin-2-yl]carbonyl}-N-cyclopropyl-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.57108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15220283
• LogD (pH = 7.4): 0.54528904
• Log P: 0.553556
• 摩尔折射率: 100.3524 cm^3
• 极化性: 37.478443 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.33
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3