1-{4-[(cyclopropylmethyl)amino]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one

• ChemBase编号: 500197
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C)CC2)NCC1CC1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCC1CC1)c1ccncc1
• InChI: InChI=1S/C18H21N5O/c1-12(24)23-9-6-15-16(11-23)21-17(14-4-7-19-8-5-14)22-18(15)20-10-13-2-3-13/h4-5,7-8,13H,2-3,6,9-11H2,1H3,(H,20,21,22)
• InChIKey: WJBJGJLHODQJAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(cyclopropylmethyl)amino]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(cyclopropylmethyl)amino]-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 7-acetyl-N-(cyclopropylmethyl)-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.422102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5054533
• LogD (pH = 7.4): 1.53639
• Log P: 1.536798
• 摩尔折射率: 104.0271 cm^3
• 极化性: 35.372105 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.18
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4